| SpectraBase Spectrum ID |
GsJ3IW4Wo8v |
| Name |
Ac3PIM2 20:0_16:0_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1452.923742265 u |
| Formula |
C75H137O24P |
| InChI |
InChI=1S/C75H137O24P/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-61(79)94-56(53-91-59(77)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)54-93-100(89,90)99-73-71(97-74-69(87)64(82)62(80)57(52-76)95-74)67(85)66(84)68(86)72(73)98-75-70(88)65(83)63(81)58(96-75)55-92-60(78)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h41,44,47,50,56-58,62-76,80-88H,4-40,42-43,45-46,48-49,51-55H2,1-3H3,(H,89,90)/b44-41+,50-47+ |
| InChIKey |
CPVOIESHBFUTFF-YKUNHAPNSA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M-H]- |
| SMILES |
OCC1OC(OC2C(O)C(O)C(O)C(OC3OC(C%12)C(O)C(O)C3O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCCCCCCCCCCCCCCCC(=O)O%10.CCCCCCCCCCCCCCCC(=O)O%11.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%12 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
